Compound Detail
CHEMBL3319484
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CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL3319484 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYEQVKFUJMXIHQ-PGUCRUHCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
694.8
MW (Da)
5.48
ALogP
5
HBA
4
HBD
132.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-8 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 ... | 25006746 |
| Unchecked | IC50 | = | 79.0 | nM | 7.1 | Inhibition of 20s proteasome subunit beta-5c in human Raji cells using BODIPY-NC... | 25006746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25006746 | 10.1021/jm500716s | Unchecked | 2 |
| 25006746 | 10.1021/jm500716s | Proteasome subunit beta type-8 | 1 |
Data from ChEMBL 36 via Core Engine